GENERAL INFO

Title: 000033699
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21706
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 15 N 1
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -862.857676457 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0015 -2.9210 0.0158 2.9211

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.6902 -100.6161 -135.7117 0.0173 2.3360 0.0071

JOB |

Energies

Energy Value Units
SCF Done: -862.857674141 Eh
Zero-point correction 0.293644 Eh
Thermal correction to Energy 0.309799 Eh
Thermal correction to Enthalpy 0.310743 Eh
Thermal correction to Gibbs Free Energy 0.250151 Eh
Sum of electronic and zero-point Energies -862.564030 Eh
Sum of electronic and thermal Energies -862.547875 Eh
Sum of electronic and thermal Enthalpies -862.546931 Eh
Sum of electronic and thermal Free Energies -862.607523 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0040 2.9210 0.0158 2.9211

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.6610 -100.7953 -135.7407 0.0288 -2.1946 -0.0027

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